N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine

C16H27NO — CID 100558104

IUPACN-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine
SMILESCCCCOc1ccc([C@H](C)NCC(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-6-11-18-16-9-7-15(8-10-16)14(4)17-12-13(2)3/h7-10,13-14,17H,5-6,11-12H2,1-4H3/t14-/m0/s1
InChIKeyTXZWIIMPCAJQEC-AWEZNQCLSA-N
MW249.40 g/mol
LogP4.17
Rot. Bonds8

About N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine

N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine (PubChem CID 100558104) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine
PubChem CID100558104
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine
SMILESCCCCOc1ccc([C@H](C)NCC(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-6-11-18-16-9-7-15(8-10-16)14(4)17-12-13(2)3/h7-10,13-14,17H,5-6,11-12H2,1-4H3/t14-/m0/s1
InChIKeyTXZWIIMPCAJQEC-AWEZNQCLSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
2-methoxy-N-[1-(4-propoxyphenyl)ethyl]propan-1-amine
CID 102696755
2-N,2-N-dimethyl-1-N-[1-(4-propoxyphenyl)ethyl]propane-1,2-diamine
CID 54912857
[(1S)-1-(4-butoxyphenyl)ethyl]hydrazine
CID 98014048
N-[1-(4-butyltellanylphenyl)ethyl]-2-methylpropan-1-amine
CID 155553360
N-[1-(4-ethoxyphenyl)ethyl]-2-methylbutan-1-amine
CID 43734730
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
N-[1-(4-propoxyphenyl)ethyl]hexan-2-amine
CID 63476745
1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 105083341
(1S)-N-[(4-butoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 28644901
5-methoxy-N-[1-(4-propoxyphenyl)ethyl]pentan-1-amine
CID 103779924
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine (CID 100558104) is N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine is CCCCOc1ccc([C@H](C)NCC(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine?
The InChIKey is TXZWIIMPCAJQEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-6-11-18-16-9-7-15(8-10-16)14(4)17-12-13(2)3/h7-10,13-14,17H,5-6,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine?
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 100558104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).