N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine

C19H33NO — CID 2181390

IUPACN-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
SMILESCC[C@H](C)NCCCCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H33NO/c1-7-16(3)20-12-8-9-13-21-18-11-10-17(14-15(18)2)19(4,5)6/h10-11,14,16,20H,7-9,12-13H2,1-6H3/t16-/m0/s1
InChIKeyBUHPXDNDPMCNNS-INIZCTEOSA-N
MW291.48 g/mol
LogP4.84
Rot. Bonds8

About N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine

N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine (PubChem CID 2181390) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
PubChem CID2181390
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC NameN-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
SMILESCC[C@H](C)NCCCCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H33NO/c1-7-16(3)20-12-8-9-13-21-18-11-10-17(14-15(18)2)19(4,5)6/h10-11,14,16,20H,7-9,12-13H2,1-6H3/t16-/m0/s1
InChIKeyBUHPXDNDPMCNNS-INIZCTEOSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-tert-butyl-2-methylphenoxy)-N-methylhexan-2-amine
CID 63500535
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333
4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
CID 2296459
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
CID 2935414
N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid
CID 2934388
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
CID 2923242
N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine
CID 2183457
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine (CID 2181390) is N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine is CC[C@H](C)NCCCCOc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine?
The InChIKey is BUHPXDNDPMCNNS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33NO/c1-7-16(3)20-12-8-9-13-21-18-11-10-17(14-15(18)2)19(4,5)6/h10-11,14,16,20H,7-9,12-13H2,1-6H3/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine?
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine has a molecular weight of 291.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine is sourced from PubChem (CID 2181390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).