(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine

C16H26N2 — CID 94769640

IUPAC(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine
SMILESCC(C)(C)c1ccc(CCN2CC[C@H](N)C2)cc1
InChIInChI=1S/C16H26N2/c1-16(2,3)14-6-4-13(5-7-14)8-10-18-11-9-15(17)12-18/h4-7,15H,8-12,17H2,1-3H3/t15-/m0/s1
InChIKeyNJNWOFRBBPQSOI-HNNXBMFYSA-N
MW246.40 g/mol
LogP2.56
Rot. Bonds3

About (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine

(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine (PubChem CID 94769640) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine
PubChem CID94769640
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine
SMILESCC(C)(C)c1ccc(CCN2CC[C@H](N)C2)cc1
InChIInChI=1S/C16H26N2/c1-16(2,3)14-6-4-13(5-7-14)8-10-18-11-9-15(17)12-18/h4-7,15H,8-12,17H2,1-3H3/t15-/m0/s1
InChIKeyNJNWOFRBBPQSOI-HNNXBMFYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968
2-[(3S)-1-[2-(4-tert-butylphenyl)ethyl]piperidin-3-yl]acetamide
CID 100707753
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-amine
CID 43315124
1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 82158725
1-[2-(4-dodecylphenyl)ethyl]piperidin-4-amine
CID 72735441
1-(4-tert-butylphenyl)pyrrolidin-3-amine
CID 43314959
N-[(3R)-1-[2-(4-tert-butylphenyl)ethyl]piperidin-3-yl]propanamide
CID 100707416
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
2-[4-(2-pyrrolidin-1-ylethyl)phenyl]propan-2-amine
CID 117337032
1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine (CID 94769640) is (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine is CC(C)(C)c1ccc(CCN2CC[C@H](N)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine?
The InChIKey is NJNWOFRBBPQSOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N2/c1-16(2,3)14-6-4-13(5-7-14)8-10-18-11-9-15(17)12-18/h4-7,15H,8-12,17H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine?
(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine has a molecular weight of 246.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 94769640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).