(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine

C14H23NO — CID 39245142

IUPAC(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H23NO/c1-5-12(4)15-10-13-6-8-14(9-7-13)16-11(2)3/h6-9,11-12,15H,5,10H2,1-4H3/t12-/m0/s1
InChIKeyLFBFLWVRJLBKRR-LBPRGKRZSA-N
MW221.34 g/mol
LogP3.36
Rot. Bonds6

About (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine

(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine (PubChem CID 39245142) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
PubChem CID39245142
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H23NO/c1-5-12(4)15-10-13-6-8-14(9-7-13)16-11(2)3/h6-9,11-12,15H,5,10H2,1-4H3/t12-/m0/s1
InChIKeyLFBFLWVRJLBKRR-LBPRGKRZSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-propan-2-yloxyphenyl)methyl]pentan-3-amine
CID 43756540
(2R)-N-[(3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245134
N-[(4-propan-2-yloxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223769
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 115640046
N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
CID 17291451
1,1-dicyclopropyl-N-[(4-propan-2-yloxyphenyl)methyl]methanamine
CID 43768490
N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
CID 114415274
(2R)-N-[[4-(2-methylpropyl)phenyl]methyl]butan-2-amine
CID 94682877
N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 4723370
1-(furan-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43783131

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine (CID 39245142) is (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine is CC[C@H](C)NCc1ccc(OC(C)C)cc1.
What is the InChIKey of (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine?
The InChIKey is LFBFLWVRJLBKRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO/c1-5-12(4)15-10-13-6-8-14(9-7-13)16-11(2)3/h6-9,11-12,15H,5,10H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine?
(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine has a molecular weight of 221.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 39245142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).