(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine

C14H22N2O2 — CID 115302519

IUPAC(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1cc(C)c(CN2CC[C@H](N)C2)cc1OC
InChIInChI=1S/C14H22N2O2/c1-10-6-13(17-2)14(18-3)7-11(10)8-16-5-4-12(15)9-16/h6-7,12H,4-5,8-9,15H2,1-3H3/t12-/m0/s1
InChIKeyCXQAQLJUEJCFMS-LBPRGKRZSA-N
MW250.34 g/mol
LogP1.55
Rot. Bonds4

About (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine

(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 115302519) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
PubChem CID115302519
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1cc(C)c(CN2CC[C@H](N)C2)cc1OC
InChIInChI=1S/C14H22N2O2/c1-10-6-13(17-2)14(18-3)7-11(10)8-16-5-4-12(15)9-16/h6-7,12H,4-5,8-9,15H2,1-3H3/t12-/m0/s1
InChIKeyCXQAQLJUEJCFMS-LBPRGKRZSA-N
XLogP1.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781623
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 120836214
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 24904987
(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-amine
CID 24904821
1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967858
1-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 82159596
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61235946
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine (CID 115302519) is (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine is COc1cc(C)c(CN2CC[C@H](N)C2)cc1OC.
What is the InChIKey of (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is CXQAQLJUEJCFMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-6-13(17-2)14(18-3)7-11(10)8-16-5-4-12(15)9-16/h6-7,12H,4-5,8-9,15H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 250.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 115302519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).