N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine

C17H26ClN3 — CID 114849185

IUPACN-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C17H26ClN3/c1-2-19-12-15-11-16(18)5-6-17(15)21-9-7-20(8-10-21)13-14-3-4-14/h5-6,11,14,19H,2-4,7-10,12-13H2,1H3
InChIKeyBIKLMRKPQLOBEA-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.98
Rot. Bonds6

About N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine

N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine (PubChem CID 114849185) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine
PubChem CID114849185
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC NameN-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C17H26ClN3/c1-2-19-12-15-11-16(18)5-6-17(15)21-9-7-20(8-10-21)13-14-3-4-14/h5-6,11,14,19H,2-4,7-10,12-13H2,1H3
InChIKeyBIKLMRKPQLOBEA-UHFFFAOYSA-N
XLogP2.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[4-(cyclopropylmethyl)piperazin-1-yl]-5-fluorophenyl]methyl]ethanamine
CID 61445256
2-[4-[4-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848529
N-[[5-chloro-2-(3-propylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 114853511
N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylphenyl]methyl]ethanamine
CID 62120512
N-[[5-chloro-2-(4,4-diethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114851025
N-[[4-chloro-2-(4-ethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114847648
1-[1-[4-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853256
N-[[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 114851073
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114849168
2-[4-[5-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848526
N-[[5-chloro-2-(4-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114848840
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine (CID 114849185) is N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine is CCNCc1cc(Cl)ccc1N1CCN(CC2CC2)CC1.
What is the InChIKey of N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine?
The InChIKey is BIKLMRKPQLOBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-2-19-12-15-11-16(18)5-6-17(15)21-9-7-20(8-10-21)13-14-3-4-14/h5-6,11,14,19H,2-4,7-10,12-13H2,1H3.
What are the key properties of N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine?
N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine has a molecular weight of 307.87 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 114849185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).