1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane

C19H31N3O — CID 157061580

IUPAC1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane
SMILESC.C#CCOc1ccc(CNCC2CCCCNCCN2)cc1
InChIInChI=1S/C18H27N3O.CH4/c1-2-13-22-18-8-6-16(7-9-18)14-20-15-17-5-3-4-10-19-11-12-21-17;/h1,6-9,17,19-21H,3-5,10-15H2;1H4
InChIKeyABJWQAOGADPQIK-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.16
Rot. Bonds6

About 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane

1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane (PubChem CID 157061580) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane.

Molecular Properties

Compound Name1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane
PubChem CID157061580
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane
SMILESC.C#CCOc1ccc(CNCC2CCCCNCCN2)cc1
InChIInChI=1S/C18H27N3O.CH4/c1-2-13-22-18-8-6-16(7-9-18)14-20-15-17-5-3-4-10-19-11-12-21-17;/h1,6-9,17,19-21H,3-5,10-15H2;1H4
InChIKeyABJWQAOGADPQIK-UHFFFAOYSA-N
XLogP2.16
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208247
N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine
CID 46191915
N-[(4-fluorophenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 86329810
N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 86329812
N-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 86319081
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
N-[(4-propylphenyl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208236
tert-butyl N-[4-[(piperidin-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239512
N-[(4-ethoxy-3-fluorophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 115209327
1-piperidin-2-yl-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 106633696
N-[(2-chlorophenyl)methyl]-1-[(2R)-piperidin-2-yl]methanamine
CID 95731898

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane?
The IUPAC name of 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane (CID 157061580) is 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane.
What is the SMILES notation for 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane?
The canonical SMILES for 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane is C.C#CCOc1ccc(CNCC2CCCCNCCN2)cc1.
What is the InChIKey of 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane?
The InChIKey is ABJWQAOGADPQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.CH4/c1-2-13-22-18-8-6-16(7-9-18)14-20-15-17-5-3-4-10-19-11-12-21-17;/h1,6-9,17,19-21H,3-5,10-15H2;1H4.
What are the key properties of 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane?
1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane has a molecular weight of 317.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane is sourced from PubChem (CID 157061580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).