2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine

C18H31NO — CID 63455307

IUPAC2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine
SMILESCCC(NCc1ccc(OCCC(C)C)cc1)C(C)C
InChIInChI=1S/C18H31NO/c1-6-18(15(4)5)19-13-16-7-9-17(10-8-16)20-12-11-14(2)3/h7-10,14-15,18-19H,6,11-13H2,1-5H3
InChIKeyBATPKROOYWMXNG-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.64
Rot. Bonds9

About 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine

2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine (PubChem CID 63455307) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine
PubChem CID63455307
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine
SMILESCCC(NCc1ccc(OCCC(C)C)cc1)C(C)C
InChIInChI=1S/C18H31NO/c1-6-18(15(4)5)19-13-16-7-9-17(10-8-16)20-12-11-14(2)3/h7-10,14-15,18-19H,6,11-13H2,1-5H3
InChIKeyBATPKROOYWMXNG-UHFFFAOYSA-N
XLogP4.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
2-N-[(4-ethoxyphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476639
1-[4-(3-methylbutoxy)phenyl]-N-[(4-methylphenyl)methyl]ethanamine
CID 54804064
N-ethyl-1-[4-(3-methylbutoxy)phenyl]propan-2-amine
CID 115494877
N,N-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylamino]propanamide
CID 43573860
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 29039678
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 54799891
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine?
The IUPAC name of 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine (CID 63455307) is 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine.
What is the SMILES notation for 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine?
The canonical SMILES for 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine is CCC(NCc1ccc(OCCC(C)C)cc1)C(C)C.
What is the InChIKey of 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine?
The InChIKey is BATPKROOYWMXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-6-18(15(4)5)19-13-16-7-9-17(10-8-16)20-12-11-14(2)3/h7-10,14-15,18-19H,6,11-13H2,1-5H3.
What are the key properties of 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine?
2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine has a molecular weight of 277.45 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(3-methylbutoxy)phenyl]methyl]pentan-3-amine is sourced from PubChem (CID 63455307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).