N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal

C23H41N3O2S — CID 143029409

IUPACN,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal
SMILESC/C=C\C/C=C\CCC=O.C=O.CNCCN.CNc1sc2c(c1C)CCCC2
InChIInChI=1S/C10H15NS.C9H14O.C3H10N2.CH2O/c1-7-8-5-3-4-6-9(8)12-10(7)11-2;1-2-3-4-5-6-7-8-9-10;1-5-3-2-4;1-2/h11H,3-6H2,1-2H3;2-3,5-6,9H,4,7-8H2,1H3;5H,2-4H2,1H3;1H2/b;3-2-,6-5-;;
InChIKeyHAQHXUQOZPZREM-IKBUDGAMSA-N
MW423.67 g/mol
LogP4.44
Rot. Bonds8

About N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal

N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal (PubChem CID 143029409) has the molecular formula C23H41N3O2S and a molecular weight of 423.67 g/mol. Its IUPAC name is N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal.

Molecular Properties

Compound NameN,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal
PubChem CID143029409
Molecular FormulaC23H41N3O2S
Molecular Weight423.67 g/mol
Exact Mass423.29
IUPAC NameN,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal
SMILESC/C=C\C/C=C\CCC=O.C=O.CNCCN.CNc1sc2c(c1C)CCCC2
InChIInChI=1S/C10H15NS.C9H14O.C3H10N2.CH2O/c1-7-8-5-3-4-6-9(8)12-10(7)11-2;1-2-3-4-5-6-7-8-9-10;1-5-3-2-4;1-2/h11H,3-6H2,1-2H3;2-3,5-6,9H,4,7-8H2,1H3;5H,2-4H2,1H3;1H2/b;3-2-,6-5-;;
InChIKeyHAQHXUQOZPZREM-IKBUDGAMSA-N
XLogP4.44
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
CID 143029616
formaldehyde;2-methyl-1-(methylamino)propan-2-ol;N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 153377087
4-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 120563386
4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 120593339
2-(cyclopropylmethylamino)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 119803404
(2S)-2-amino-4-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 119803436
(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120794901
(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
CID 119334898
2-amino-3-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 119803418
2-amino-2-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 119803433
cyclohexane;N'-methylethane-1,2-diamine
CID 174878613
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal?
The IUPAC name of N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal (CID 143029409) is N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal.
What is the SMILES notation for N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal?
The canonical SMILES for N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal is C/C=C\C/C=C\CCC=O.C=O.CNCCN.CNc1sc2c(c1C)CCCC2.
What is the InChIKey of N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal?
The InChIKey is HAQHXUQOZPZREM-IKBUDGAMSA-N. The full InChI is InChI=1S/C10H15NS.C9H14O.C3H10N2.CH2O/c1-7-8-5-3-4-6-9(8)12-10(7)11-2;1-2-3-4-5-6-7-8-9-10;1-5-3-2-4;1-2/h11H,3-6H2,1-2H3;2-3,5-6,9H,4,7-8H2,1H3;5H,2-4H2,1H3;1H2/b;3-2-,6-5-;;.
What are the key properties of N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal?
N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal has a molecular weight of 423.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal is sourced from PubChem (CID 143029409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).