N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine

C17H27ClN2O — CID 60958068

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCOc1ccc(Cl)cc1CNCC(C(C)C)N1CCCC1
InChIInChI=1S/C17H27ClN2O/c1-13(2)16(20-8-4-5-9-20)12-19-11-14-10-15(18)6-7-17(14)21-3/h6-7,10,13,16,19H,4-5,8-9,11-12H2,1-3H3
InChIKeyRBMOMSUQLTYRFR-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.56
Rot. Bonds7

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine

N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine (PubChem CID 60958068) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
PubChem CID60958068
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCOc1ccc(Cl)cc1CNCC(C(C)C)N1CCCC1
InChIInChI=1S/C17H27ClN2O/c1-13(2)16(20-8-4-5-9-20)12-19-11-14-10-15(18)6-7-17(14)21-3/h6-7,10,13,16,19H,4-5,8-9,11-12H2,1-3H3
InChIKeyRBMOMSUQLTYRFR-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254453
N-[(3-chlorophenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43100371
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 119126653
N-[(2,3-dichlorophenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43111449
N-[(5-chloro-2-methoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 60695260
4-chloro-2-methoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104663962
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61208914
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(4-chloro-2-fluorophenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 114842146
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine (CID 60958068) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine is COc1ccc(Cl)cc1CNCC(C(C)C)N1CCCC1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The InChIKey is RBMOMSUQLTYRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)16(20-8-4-5-9-20)12-19-11-14-10-15(18)6-7-17(14)21-3/h6-7,10,13,16,19H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine has a molecular weight of 310.87 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine is sourced from PubChem (CID 60958068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).