2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine

C12H23N3 — CID 62558175

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)N1CCCN(C)CC1
InChIInChI=1S/C12H23N3/c1-4-6-13-11-12(2)15-8-5-7-14(3)9-10-15/h1,12-13H,5-11H2,2-3H3
InChIKeyNRPIRGNXXGQMLV-UHFFFAOYSA-N
MW209.34 g/mol
LogP0.24
Rot. Bonds4

About 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine

2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine (PubChem CID 62558175) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine
PubChem CID62558175
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)N1CCCN(C)CC1
InChIInChI=1S/C12H23N3/c1-4-6-13-11-12(2)15-8-5-7-14(3)9-10-15/h1,12-13H,5-11H2,2-3H3
InChIKeyNRPIRGNXXGQMLV-UHFFFAOYSA-N
XLogP0.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 62418612
2-(8-azaspiro[4.5]decan-8-yl)-N-prop-2-ynylpropan-1-amine
CID 63163175
2-(4-methyl-1,4-diazepan-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62558327
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
CID 107459661
N-[2-(4-methylpiperazin-1-yl)propyl]formamide
CID 87675606
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-prop-2-ynylpropan-1-amine
CID 62556416
2-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]propan-2-amine
CID 62437742
N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]prop-2-yn-1-amine
CID 62773504
1-heptan-2-yl-4-methyl-1,4-diazepane
CID 146200465
N-[2-(4-methylpiperazin-1-yl)propyl]cyclopentanamine
CID 62557293
2-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 55088990
N-[2-(4-methylpiperazin-1-yl)propyl]cyclohexanamine
CID 62557467

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine (CID 62558175) is 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)N1CCCN(C)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine?
The InChIKey is NRPIRGNXXGQMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-6-13-11-12(2)15-8-5-7-14(3)9-10-15/h1,12-13H,5-11H2,2-3H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine?
2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine has a molecular weight of 209.34 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62558175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).