N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine

C14H21ClN2O — CID 171620401

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
SMILESCCOc1ccc(Cl)cc1CNCC1CCNC1
InChIInChI=1S/C14H21ClN2O/c1-2-18-14-4-3-13(15)7-12(14)10-17-9-11-5-6-16-8-11/h3-4,7,11,16-17H,2,5-6,8-10H2,1H3
InChIKeyROCJRSVNXRRIOM-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.44
Rot. Bonds6

About N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine

N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 171620401) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
PubChem CID171620401
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
SMILESCCOc1ccc(Cl)cc1CNCC1CCNC1
InChIInChI=1S/C14H21ClN2O/c1-2-18-14-4-3-13(15)7-12(14)10-17-9-11-5-6-16-8-11/h3-4,7,11,16-17H,2,5-6,8-10H2,1H3
InChIKeyROCJRSVNXRRIOM-UHFFFAOYSA-N
XLogP2.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
CID 171620502
N-[(4-chloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 171620321
N-[[5-chloro-2-(2-methoxyethoxy)phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 171620403
2-[4-chloro-2-[(piperidin-4-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
CID 171620485
N-[(4,5-dichloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;hydrochloride
CID 171620349
N-[[2-ethoxy-5-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 171620346
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537524
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17159542
4-[(4-chloro-2-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830862
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 66538332
N-[[4-chloro-2-(2-methoxyethoxy)phenyl]methyl]-1-piperidin-4-ylmethanamine;ethane
CID 171620367
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine (CID 171620401) is N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine is CCOc1ccc(Cl)cc1CNCC1CCNC1.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine?
The InChIKey is ROCJRSVNXRRIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-2-18-14-4-3-13(15)7-12(14)10-17-9-11-5-6-16-8-11/h3-4,7,11,16-17H,2,5-6,8-10H2,1H3.
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine?
N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 268.79 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 171620401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).