1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine

C19H29N5 — CID 164634127

IUPAC1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine
SMILESCCn1ncc(CNC[C@H]2CCCCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C19H29N5/c1-2-24-21-14-19(22-24)13-20-12-18-10-6-7-11-23(16-18)15-17-8-4-3-5-9-17/h3-5,8-9,14,18,20H,2,6-7,10-13,15-16H2,1H3/t18-/m1/s1
InChIKeyKSAREOHSHABPKX-GOSISDBHSA-N
MW327.48 g/mol
LogP2.69
Rot. Bonds7

About 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine

1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine (PubChem CID 164634127) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine
PubChem CID164634127
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine
SMILESCCn1ncc(CNC[C@H]2CCCCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C19H29N5/c1-2-24-21-14-19(22-24)13-20-12-18-10-6-7-11-23(16-18)15-17-8-4-3-5-9-17/h3-5,8-9,14,18,20H,2,6-7,10-13,15-16H2,1H3/t18-/m1/s1
InChIKeyKSAREOHSHABPKX-GOSISDBHSA-N
XLogP2.69
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine (CID 164634127) is 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine is CCn1ncc(CNC[C@H]2CCCCN(Cc3ccccc3)C2)n1.
What is the InChIKey of 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine?
The InChIKey is KSAREOHSHABPKX-GOSISDBHSA-N. The full InChI is InChI=1S/C19H29N5/c1-2-24-21-14-19(22-24)13-20-12-18-10-6-7-11-23(16-18)15-17-8-4-3-5-9-17/h3-5,8-9,14,18,20H,2,6-7,10-13,15-16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine?
1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine has a molecular weight of 327.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzylazepan-3-yl]-N-[(2-ethyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 164634127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).