1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine

C21H29NO — CID 54803695

IUPAC1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine
SMILESCc1ccccc1CNC(C)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C21H29NO/c1-16(2)13-14-23-21-11-9-19(10-12-21)18(4)22-15-20-8-6-5-7-17(20)3/h5-12,16,18,22H,13-15H2,1-4H3
InChIKeyNVAOFYWQOMLITN-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.27
Rot. Bonds8

About 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine

1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine (PubChem CID 54803695) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine
PubChem CID54803695
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine
SMILESCc1ccccc1CNC(C)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C21H29NO/c1-16(2)13-14-23-21-11-9-19(10-12-21)18(4)22-15-20-8-6-5-7-17(20)3/h5-12,16,18,22H,13-15H2,1-4H3
InChIKeyNVAOFYWQOMLITN-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-methylbutoxy)phenyl]-N-[(4-methylphenyl)methyl]ethanamine
CID 54804064
1-[2,4-bis(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]methanamine
CID 54803640
(1R)-N-[(2,3-dimethylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371074
(1S)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51990570
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163959
2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
CID 61402110
(2S)-2-amino-N-[1-[4-(3-methylbutoxy)phenyl]ethyl]propanamide
CID 119311259
1-(4-fluoro-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 82884552
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
2-[[1-(4-methoxyphenyl)ethylamino]methyl]aniline
CID 66417891
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine?
The IUPAC name of 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine (CID 54803695) is 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine?
The canonical SMILES for 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine is Cc1ccccc1CNC(C)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine?
The InChIKey is NVAOFYWQOMLITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-16(2)13-14-23-21-11-9-19(10-12-21)18(4)22-15-20-8-6-5-7-17(20)3/h5-12,16,18,22H,13-15H2,1-4H3.
What are the key properties of 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine?
1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine has a molecular weight of 311.47 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 54803695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).