4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine

C12H23N3 — CID 116641261

IUPAC4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine
SMILESC#CCCNC1(CN)CCCN(C)CC1
InChIInChI=1S/C12H23N3/c1-3-4-8-14-12(11-13)6-5-9-15(2)10-7-12/h1,14H,4-11,13H2,2H3
InChIKeyGFJBCQSFJATVLC-UHFFFAOYSA-N
MW209.34 g/mol
LogP0.41
Rot. Bonds4

About 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine

4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine (PubChem CID 116641261) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine
PubChem CID116641261
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine
SMILESC#CCCNC1(CN)CCCN(C)CC1
InChIInChI=1S/C12H23N3/c1-3-4-8-14-12(11-13)6-5-9-15(2)10-7-12/h1,14H,4-11,13H2,2H3
InChIKeyGFJBCQSFJATVLC-UHFFFAOYSA-N
XLogP0.41
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
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

1-(aminomethyl)-N-but-3-ynyl-4,4-dimethylcycloheptan-1-amine
CID 116641100
1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine
CID 116641321
1-(aminomethyl)-N-prop-2-ynylcyclobutan-1-amine
CID 79520652
1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine
CID 116641005
4-(aminomethyl)-1-methyl-N-(4-methylpiperazin-1-yl)azepan-4-amine
CID 83011046
N-[4-(aminomethyl)-1-methylpiperidin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 65383770
4-(aminomethyl)-1-propyl-N-prop-2-ynylpiperidin-4-amine
CID 65381576
3-(aminomethyl)-N-but-3-ynyloxolan-3-amine
CID 116641093
4-(aminomethyl)-N-but-3-ynyl-2-propyloxan-4-amine
CID 116641218
4-(aminomethyl)-N-prop-2-ynyloxan-4-amine
CID 65379972
1-(aminomethyl)-4-ethyl-N-prop-2-ynylcycloheptan-1-amine
CID 65380981
N-[1-(aminomethyl)cycloheptyl]-4-methylpiperazin-1-amine
CID 83010725

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine (CID 116641261) is 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine is C#CCCNC1(CN)CCCN(C)CC1.
What is the InChIKey of 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine?
The InChIKey is GFJBCQSFJATVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-4-8-14-12(11-13)6-5-9-15(2)10-7-12/h1,14H,4-11,13H2,2H3.
What are the key properties of 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine?
4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine has a molecular weight of 209.34 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine is sourced from PubChem (CID 116641261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).