N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine

C17H27ClN2O — CID 79698882

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
SMILESCOc1ccc(CN(CC2CCNCC2)C(C)C)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-13(2)20(11-14-6-8-19-9-7-14)12-15-4-5-17(21-3)16(18)10-15/h4-5,10,13-14,19H,6-9,11-12H2,1-3H3
InChIKeyNGCDHZSMQKGKHU-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.56
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine (PubChem CID 79698882) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
PubChem CID79698882
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
SMILESCOc1ccc(CN(CC2CCNCC2)C(C)C)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-13(2)20(11-14-6-8-19-9-7-14)12-15-4-5-17(21-3)16(18)10-15/h4-5,10,13-14,19H,6-9,11-12H2,1-3H3
InChIKeyNGCDHZSMQKGKHU-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715630
N-[[4-(methoxymethyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79698883
N-[(4-methoxy-3-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624044
2-fluoro-4-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]phenol
CID 107692120
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715714
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106625030
N-[(3-chloro-4-methoxyphenyl)methyl]-N-methylpiperidin-3-amine
CID 65026309
5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065908
N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]propan-2-amine
CID 11680997
5-methoxy-2-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]phenol
CID 79698878
4-[(2-chloro-4-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830834

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine (CID 79698882) is N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine is COc1ccc(CN(CC2CCNCC2)C(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
The InChIKey is NGCDHZSMQKGKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)20(11-14-6-8-19-9-7-14)12-15-4-5-17(21-3)16(18)10-15/h4-5,10,13-14,19H,6-9,11-12H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine has a molecular weight of 310.87 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 79698882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).