1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine

C16H30N4 — CID 79559641

IUPAC1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine
SMILESCc1[nH]ncc1CCCNC(C)CC1CCCCCN1
InChIInChI=1S/C16H30N4/c1-13(11-16-8-4-3-5-9-18-16)17-10-6-7-15-12-19-20-14(15)2/h12-13,16-18H,3-11H2,1-2H3,(H,19,20)
InChIKeyYOQIFUJNPBWOAS-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.55
Rot. Bonds7

About 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine

1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine (PubChem CID 79559641) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine.

Molecular Properties

Compound Name1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine
PubChem CID79559641
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine
SMILESCc1[nH]ncc1CCCNC(C)CC1CCCCCN1
InChIInChI=1S/C16H30N4/c1-13(11-16-8-4-3-5-9-18-16)17-10-6-7-15-12-19-20-14(15)2/h12-13,16-18H,3-11H2,1-2H3,(H,19,20)
InChIKeyYOQIFUJNPBWOAS-UHFFFAOYSA-N
XLogP2.55
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-piperidin-2-ylpropanamide
CID 62211661
tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate
CID 97066394
N-[2-(1H-imidazol-5-yl)ethyl]-1-piperidin-2-ylpropan-2-amine
CID 79539364
N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide
CID 106333370
1-(azepan-2-yl)-N-[2-(4-fluorophenyl)ethyl]propan-2-amine
CID 79553439
4-(1-piperidin-2-ylpropan-2-ylamino)butan-1-ol
CID 106840824
N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
CID 79560965
5-(1-piperidin-2-ylpropan-2-ylamino)pentan-1-ol
CID 107316724
N-[1-(azepan-2-yl)propan-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79552895
1-cyclopropyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 64917592
1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 79560554
1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine
CID 79560223

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
The IUPAC name of 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine (CID 79559641) is 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine.
What is the SMILES notation for 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
The canonical SMILES for 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine is Cc1[nH]ncc1CCCNC(C)CC1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
The InChIKey is YOQIFUJNPBWOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-13(11-16-8-4-3-5-9-18-16)17-10-6-7-15-12-19-20-14(15)2/h12-13,16-18H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine has a molecular weight of 278.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine is sourced from PubChem (CID 79559641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).