N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride

C16H24Cl2N2O — CID 171620502

IUPACN-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Clc1ccc(OCC2CC2)c(CNC[C@@H]2CCNC2)c1
InChIInChI=1S/C16H23ClN2O.ClH/c17-15-3-4-16(20-11-12-1-2-12)14(7-15)10-19-9-13-5-6-18-8-13;/h3-4,7,12-13,18-19H,1-2,5-6,8-11H2;1H/t13-;/m1./s1
InChIKeyGFFOKBOTWXVMOC-BTQNPOSSSA-N
MW331.29 g/mol
LogP3.25
Rot. Bonds7

About N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride

N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 171620502) has the molecular formula C16H24Cl2N2O and a molecular weight of 331.29 g/mol. Its IUPAC name is N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID171620502
Molecular FormulaC16H24Cl2N2O
Molecular Weight331.29 g/mol
Exact Mass330.13
IUPAC NameN-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Clc1ccc(OCC2CC2)c(CNC[C@@H]2CCNC2)c1
InChIInChI=1S/C16H23ClN2O.ClH/c17-15-3-4-16(20-11-12-1-2-12)14(7-15)10-19-9-13-5-6-18-8-13;/h3-4,7,12-13,18-19H,1-2,5-6,8-11H2;1H/t13-;/m1./s1
InChIKeyGFFOKBOTWXVMOC-BTQNPOSSSA-N
XLogP3.25
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 171620401
2-[4-chloro-2-[(piperidin-4-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
CID 171620485
N-[[5-chloro-2-(2-methoxyethoxy)phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 171620403
4-[(4-chloro-2-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830862
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine
CID 56830487
N-[(4-chloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 171620321
N-[[2-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1-piperidin-4-ylmethanamine
CID 171620426
N-[(4,5-dichloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;hydrochloride
CID 171620349
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperazine
CID 117450901
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
N-[[4-chloro-2-(2-methoxyethoxy)phenyl]methyl]-1-piperidin-4-ylmethanamine;ethane
CID 171620367

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride (CID 171620502) is N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride is Cl.Clc1ccc(OCC2CC2)c(CNC[C@@H]2CCNC2)c1.
What is the InChIKey of N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is GFFOKBOTWXVMOC-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H23ClN2O.ClH/c17-15-3-4-16(20-11-12-1-2-12)14(7-15)10-19-9-13-5-6-18-8-13;/h3-4,7,12-13,18-19H,1-2,5-6,8-11H2;1H/t13-;/m1./s1.
What are the key properties of N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 331.29 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 171620502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).