4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline

C16H27N3 — CID 104501420

IUPAC4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline
SMILESCC(CCN1CCCN(C)CC1)c1ccc(N)cc1
InChIInChI=1S/C16H27N3/c1-14(15-4-6-16(17)7-5-15)8-11-19-10-3-9-18(2)12-13-19/h4-7,14H,3,8-13,17H2,1-2H3
InChIKeyFVLWJJDRMSLJOM-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.40
Rot. Bonds4

About 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline

4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline (PubChem CID 104501420) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline
PubChem CID104501420
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline
SMILESCC(CCN1CCCN(C)CC1)c1ccc(N)cc1
InChIInChI=1S/C16H27N3/c1-14(15-4-6-16(17)7-5-15)8-11-19-10-3-9-18(2)12-13-19/h4-7,14H,3,8-13,17H2,1-2H3
InChIKeyFVLWJJDRMSLJOM-UHFFFAOYSA-N
XLogP2.40
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline
CID 113419983
4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline
CID 104501653
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine
CID 62618540
4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline
CID 104501748
4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline
CID 104501664
3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 104502086
4-[4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]aniline
CID 106314952
4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline
CID 102726897
4-[4-(2,2,6-trimethylmorpholin-4-yl)butan-2-yl]aniline
CID 104501614
1-(3-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 62628874
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 43228365
1-ethyl-4-[3-(4-phenylphenyl)butyl]piperazine
CID 57008677

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline?
The IUPAC name of 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline (CID 104501420) is 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline.
What is the SMILES notation for 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline?
The canonical SMILES for 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline is CC(CCN1CCCN(C)CC1)c1ccc(N)cc1.
What is the InChIKey of 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline?
The InChIKey is FVLWJJDRMSLJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-14(15-4-6-16(17)7-5-15)8-11-19-10-3-9-18(2)12-13-19/h4-7,14H,3,8-13,17H2,1-2H3.
What are the key properties of 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline?
4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline has a molecular weight of 261.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline is sourced from PubChem (CID 104501420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).