(3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine

C18H28N2O2 — CID 97320294

IUPAC(3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine
SMILESCOc1ccc(CCN[C@@H]2C[C@H](C)N(C3CC3)C2)cc1OC
InChIInChI=1S/C18H28N2O2/c1-13-10-15(12-20(13)16-5-6-16)19-9-8-14-4-7-17(21-2)18(11-14)22-3/h4,7,11,13,15-16,19H,5-6,8-10,12H2,1-3H3/t13-,15+/m0/s1
InChIKeyDJPKSGABMKQRFB-DZGCQCFKSA-N
MW304.43 g/mol
LogP2.46
Rot. Bonds7

About (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine

(3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine (PubChem CID 97320294) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine
PubChem CID97320294
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine
SMILESCOc1ccc(CCN[C@@H]2C[C@H](C)N(C3CC3)C2)cc1OC
InChIInChI=1S/C18H28N2O2/c1-13-10-15(12-20(13)16-5-6-16)19-9-8-14-4-7-17(21-2)18(11-14)22-3/h4,7,11,13,15-16,19H,5-6,8-10,12H2,1-3H3/t13-,15+/m0/s1
InChIKeyDJPKSGABMKQRFB-DZGCQCFKSA-N
XLogP2.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine
CID 166264057
cis-(1S,3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclopentan-1-amine
CID 30979844
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 2846430
N-[2-(3,4-dimethoxyphenyl)ethyl]oxan-4-amine
CID 43608339
(2R,4R,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-trimethylpiperidin-4-amine
CID 6544101
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315157
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
CID 65076929
1-cyclopropyl-5-methyl-N-propylpyrrolidin-3-amine
CID 115704306
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]cyclopropanamine
CID 94682821
1-[(3,4-dimethoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 43555074

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine?
The IUPAC name of (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine (CID 97320294) is (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine.
What is the SMILES notation for (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine?
The canonical SMILES for (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine is COc1ccc(CCN[C@@H]2C[C@H](C)N(C3CC3)C2)cc1OC.
What is the InChIKey of (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine?
The InChIKey is DJPKSGABMKQRFB-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-10-15(12-20(13)16-5-6-16)19-9-8-14-4-7-17(21-2)18(11-14)22-3/h4,7,11,13,15-16,19H,5-6,8-10,12H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine?
(3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine has a molecular weight of 304.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine is sourced from PubChem (CID 97320294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).