4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline

C16H26N2 — CID 78935157

IUPAC4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(c1ccc([C@@H](C)N)cc1)C1CC1
InChIInChI=1S/C16H26N2/c1-12(2)10-11-18(16-8-9-16)15-6-4-14(5-7-15)13(3)17/h4-7,12-13,16H,8-11,17H2,1-3H3/t13-/m1/s1
InChIKeyQBCAWDUVYVPEPQ-CYBMUJFWSA-N
MW246.40 g/mol
LogP3.72
Rot. Bonds6

About 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline

4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline (PubChem CID 78935157) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline
PubChem CID78935157
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(c1ccc([C@@H](C)N)cc1)C1CC1
InChIInChI=1S/C16H26N2/c1-12(2)10-11-18(16-8-9-16)15-6-4-14(5-7-15)13(3)17/h4-7,12-13,16H,8-11,17H2,1-3H3/t13-/m1/s1
InChIKeyQBCAWDUVYVPEPQ-CYBMUJFWSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminoethyl)-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 55001779
2-[4-[(1R)-1-aminoethyl]-N-cyclohexylanilino]ethanol
CID 78935648
2-(1-aminoethyl)-N-cyclopropyl-N-(3-methylbutyl)aniline
CID 78974160
2-(1-aminopropyl)-N-cyclopropyl-N-(3-methylbutyl)aniline
CID 112678059
1-[2-chloro-4-[cyclopropyl(3-methylbutyl)amino]phenyl]ethanol
CID 78992152
4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde
CID 78944541
5-[cyclopropyl(3-methylbutyl)amino]-N'-hydroxypyridine-2-carboximidamide
CID 136990584
2-amino-4-[cyclopropyl(3-methylbutyl)amino]-N-methylbenzenesulfonamide
CID 80640860
1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 54168793
1-[(2S)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 54168794
4-(1-aminoethyl)-N-methyl-N-(2-methylcyclohexyl)aniline
CID 55004836
4-[1-[cyclopropyl(3-methylbutyl)amino]ethyl]aniline
CID 78973906

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline (CID 78935157) is 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline is CC(C)CCN(c1ccc([C@@H](C)N)cc1)C1CC1.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline?
The InChIKey is QBCAWDUVYVPEPQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2/c1-12(2)10-11-18(16-8-9-16)15-6-4-14(5-7-15)13(3)17/h4-7,12-13,16H,8-11,17H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline?
4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline has a molecular weight of 246.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline is sourced from PubChem (CID 78935157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).