4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline

C15H22ClN3 — CID 79582865

IUPAC4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
SMILESNc1ccc(Cl)cc1CN1CCN(CC2CC2)CC1
InChIInChI=1S/C15H22ClN3/c16-14-3-4-15(17)13(9-14)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2
InChIKeyXOMHEWYHUPNHGE-UHFFFAOYSA-N
MW279.81 g/mol
LogP2.45
Rot. Bonds4

About 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline

4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline (PubChem CID 79582865) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
PubChem CID79582865
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
SMILESNc1ccc(Cl)cc1CN1CCN(CC2CC2)CC1
InChIInChI=1S/C15H22ClN3/c16-14-3-4-15(17)13(9-14)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2
InChIKeyXOMHEWYHUPNHGE-UHFFFAOYSA-N
XLogP2.45
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.45
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-chloro-2-[(4,4-dimethylpiperidin-1-yl)methyl]aniline
CID 79582875
2-[4-[(2-amino-5-chlorophenyl)methyl]piperazin-1-yl]ethanol
CID 79582464
(2-amino-5-chlorophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 61108944
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79582573
5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79713383
1-[(2-amino-5-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 79582712
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 79583365
4-chloro-2-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 79582306
4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline
CID 79557493
4-chloro-2-[(2-ethylmorpholin-4-yl)methyl]aniline
CID 79582785
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
4-chloro-2-[(2,4-dimethylpiperidin-1-yl)methyl]aniline
CID 79582479

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
The IUPAC name of 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline (CID 79582865) is 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
The canonical SMILES for 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline is Nc1ccc(Cl)cc1CN1CCN(CC2CC2)CC1.
What is the InChIKey of 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
The InChIKey is XOMHEWYHUPNHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c16-14-3-4-15(17)13(9-14)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2.
What are the key properties of 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline has a molecular weight of 279.81 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 79582865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).