3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine

C14H27N5 — CID 103000108

IUPAC3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCn1cc(CCN2CCCN(CCCN)CC2)cn1
InChIInChI=1S/C14H27N5/c1-17-13-14(12-16-17)4-9-19-8-3-7-18(10-11-19)6-2-5-15/h12-13H,2-11,15H2,1H3
InChIKeyNIXRQKKPMCDUET-UHFFFAOYSA-N
MW265.40 g/mol
LogP0.32
Rot. Bonds6

About 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine

3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 103000108) has the molecular formula C14H27N5 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID103000108
Molecular FormulaC14H27N5
Molecular Weight265.40 g/mol
Exact Mass265.23
IUPAC Name3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCn1cc(CCN2CCCN(CCCN)CC2)cn1
InChIInChI=1S/C14H27N5/c1-17-13-14(12-16-17)4-9-19-8-3-7-18(10-11-19)6-2-5-15/h12-13H,2-11,15H2,1H3
InChIKeyNIXRQKKPMCDUET-UHFFFAOYSA-N
XLogP0.32
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922
3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
CID 65431024
4-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 103015270
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]azetidin-3-amine
CID 103015435
3-[4-(2-pyridin-3-ylethyl)piperazin-1-yl]propan-1-amine
CID 55168058
5-[4-[2-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]pyridin-2-amine
CID 103003357
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
CID 103002659
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine;dihydrochloride
CID 71586941
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-piperidin-1-ylbutanamide
CID 72907985
N'-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboximidamide
CID 107161850

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine (CID 103000108) is 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine is Cn1cc(CCN2CCCN(CCCN)CC2)cn1.
What is the InChIKey of 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is NIXRQKKPMCDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5/c1-17-13-14(12-16-17)4-9-19-8-3-7-18(10-11-19)6-2-5-15/h12-13H,2-11,15H2,1H3.
What are the key properties of 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 103000108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).