2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline

C21H29N3 — CID 20795283

IUPAC2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline
SMILESCCCCN1CCN(C(c2ccccc2)c2ccccc2N)CC1
InChIInChI=1S/C21H29N3/c1-2-3-13-23-14-16-24(17-15-23)21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22/h4-12,21H,2-3,13-17,22H2,1H3
InChIKeyOJARIVHZBVYEPT-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.78
Rot. Bonds6

About 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline

2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline (PubChem CID 20795283) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline.

Molecular Properties

Compound Name2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline
PubChem CID20795283
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline
SMILESCCCCN1CCN(C(c2ccccc2)c2ccccc2N)CC1
InChIInChI=1S/C21H29N3/c1-2-3-13-23-14-16-24(17-15-23)21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22/h4-12,21H,2-3,13-17,22H2,1H3
InChIKeyOJARIVHZBVYEPT-UHFFFAOYSA-N
XLogP3.78
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.78
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

1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-octylpiperazine
CID 12006583
2-[morpholin-4-yl(phenyl)methyl]aniline
CID 160604739
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane
CID 20795229
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-butyl-4-(1,3-diphenylpropyl)piperazine
CID 67570000
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
4-[4-[(R)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoic acid
CID 124564536

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline?
The IUPAC name of 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline (CID 20795283) is 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline.
What is the SMILES notation for 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline?
The canonical SMILES for 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline is CCCCN1CCN(C(c2ccccc2)c2ccccc2N)CC1.
What is the InChIKey of 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline?
The InChIKey is OJARIVHZBVYEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-2-3-13-23-14-16-24(17-15-23)21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22/h4-12,21H,2-3,13-17,22H2,1H3.
What are the key properties of 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline?
2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline has a molecular weight of 323.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylpiperazin-1-yl)-phenylmethyl]aniline is sourced from PubChem (CID 20795283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).