3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline

C15H25N3 — CID 115341733

IUPAC3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
SMILESCN1CCCN(CCCc2cccc(N)c2)CC1
InChIInChI=1S/C15H25N3/c1-17-8-4-10-18(12-11-17)9-3-6-14-5-2-7-15(16)13-14/h2,5,7,13H,3-4,6,8-12,16H2,1H3
InChIKeyRKRFOTFJHAAHHV-UHFFFAOYSA-N
MW247.39 g/mol
LogP1.84
Rot. Bonds4

About 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline

3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline (PubChem CID 115341733) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline.

Molecular Properties

Compound Name3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
PubChem CID115341733
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
SMILESCN1CCCN(CCCc2cccc(N)c2)CC1
InChIInChI=1S/C15H25N3/c1-17-8-4-10-18(12-11-17)9-3-6-14-5-2-7-15(16)13-14/h2,5,7,13H,3-4,6,8-12,16H2,1H3
InChIKeyRKRFOTFJHAAHHV-UHFFFAOYSA-N
XLogP1.84
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.84
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

3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167
3-[3-(4-methylpiperidin-1-yl)propyl]aniline
CID 28721152
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
1-[3-(3-iodophenyl)propyl]-4-methylpiperazine
CID 170862396
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318
3-[3-(4-ethyl-3-methylpiperazin-1-yl)propyl]aniline
CID 115342123
3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline
CID 65349893
3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 65349890

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline?
The IUPAC name of 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline (CID 115341733) is 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline.
What is the SMILES notation for 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline?
The canonical SMILES for 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline is CN1CCCN(CCCc2cccc(N)c2)CC1.
What is the InChIKey of 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline?
The InChIKey is RKRFOTFJHAAHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-17-8-4-10-18(12-11-17)9-3-6-14-5-2-7-15(16)13-14/h2,5,7,13H,3-4,6,8-12,16H2,1H3.
What are the key properties of 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline?
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline has a molecular weight of 247.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline is sourced from PubChem (CID 115341733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).