(1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine

C19H32N2 — CID 103958962

IUPAC(1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C19H32N2/c1-5-17(20)16-10-6-7-11-18(16)21-13-8-9-15(12-14-21)19(2,3)4/h6-7,10-11,15,17H,5,8-9,12-14,20H2,1-4H3/t15?,17-/m0/s1
InChIKeyVLQGZPHGVSNJJE-LWKPJOBUSA-N
MW288.48 g/mol
LogP4.75
Rot. Bonds3

About (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine

(1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine (PubChem CID 103958962) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine
PubChem CID103958962
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name(1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C19H32N2/c1-5-17(20)16-10-6-7-11-18(16)21-13-8-9-15(12-14-21)19(2,3)4/h6-7,10-11,15,17H,5,8-9,12-14,20H2,1-4H3/t15?,17-/m0/s1
InChIKeyVLQGZPHGVSNJJE-LWKPJOBUSA-N
XLogP4.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2-(azepan-1-yl)phenyl]propan-1-amine
CID 103958428
(1S)-1-[2-(4-tert-butylpiperidin-1-yl)phenyl]ethanamine
CID 78935250
1-[2-(4-cyclopropylpiperazin-1-yl)phenyl]propan-1-amine
CID 112677997
1-[2-[4-(methoxymethyl)piperidin-1-yl]phenyl]propan-1-amine
CID 112678164
1-[2-(1-aminopropyl)phenyl]pyrrolidin-3-ol
CID 112678103
1-[2-(4-ethylpiperazin-1-yl)phenyl]propan-1-amine
CID 112677803
1-[2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]propan-1-amine
CID 115995211
(1R)-1-[2-(8-azaspiro[4.5]decan-8-yl)phenyl]propan-1-amine
CID 103958889
(1R)-1-[2-(3,4-dimethylpiperazin-1-yl)phenyl]propan-1-amine
CID 113358830
(1R)-1-[2-(2-ethylpyrrolidin-1-yl)phenyl]propan-1-amine
CID 103958582
(1S)-1-[2-(3,4-dimethylpiperazin-1-yl)phenyl]propan-1-amine
CID 103958918
(1R)-2-cyclopentyl-1-(2-piperidin-1-ylphenyl)ethanamine
CID 129363780

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine (CID 103958962) is (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine is CC[C@H](N)c1ccccc1N1CCCC(C(C)(C)C)CC1.
What is the InChIKey of (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine?
The InChIKey is VLQGZPHGVSNJJE-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H32N2/c1-5-17(20)16-10-6-7-11-18(16)21-13-8-9-15(12-14-21)19(2,3)4/h6-7,10-11,15,17H,5,8-9,12-14,20H2,1-4H3/t15?,17-/m0/s1.
What are the key properties of (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine?
(1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine has a molecular weight of 288.48 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-tert-butylazepan-1-yl)phenyl]propan-1-amine is sourced from PubChem (CID 103958962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).