N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C16H26N2S — CID 106045670

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCC1Cc2ccccc2S1
InChIInChI=1S/C16H26N2S/c1-13(2)18(3)10-6-9-17-12-15-11-14-7-4-5-8-16(14)19-15/h4-5,7-8,13,15,17H,6,9-12H2,1-3H3
InChIKeyUSDQDQKSVURBSY-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.02
Rot. Bonds7

About N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106045670) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106045670
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCC1Cc2ccccc2S1
InChIInChI=1S/C16H26N2S/c1-13(2)18(3)10-6-9-17-12-15-11-14-7-4-5-8-16(14)19-15/h4-5,7-8,13,15,17H,6,9-12H2,1-3H3
InChIKeyUSDQDQKSVURBSY-UHFFFAOYSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine
CID 114150798
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
CID 79221945
4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
CID 79214063
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxy-2-methylpropan-1-amine
CID 79223006
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(2-methoxyphenyl)ethanamine
CID 106261413
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
CID 82715413
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
1-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-4-methylpentan-2-ol
CID 107152561
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine
CID 114264703
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methoxypropan-2-amine
CID 79213714
(2S)-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,2-diamine
CID 104867546

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106045670) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNCC1Cc2ccccc2S1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is USDQDQKSVURBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13(2)18(3)10-6-9-17-12-15-11-14-7-4-5-8-16(14)19-15/h4-5,7-8,13,15,17H,6,9-12H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 278.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106045670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).