(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine

C17H29NO2 — CID 100555543

IUPAC(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
SMILESCCCCOc1ccc(CN[C@H](C)CC)cc1OCC
InChIInChI=1S/C17H29NO2/c1-5-8-11-20-16-10-9-15(12-17(16)19-7-3)13-18-14(4)6-2/h9-10,12,14,18H,5-8,11,13H2,1-4H3/t14-/m1/s1
InChIKeyMXRBOUIMCNYJIP-CQSZACIVSA-N
MW279.42 g/mol
LogP4.15
Rot. Bonds10

About (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine

(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine (PubChem CID 100555543) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
PubChem CID100555543
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
SMILESCCCCOc1ccc(CN[C@H](C)CC)cc1OCC
InChIInChI=1S/C17H29NO2/c1-5-8-11-20-16-10-9-15(12-17(16)19-7-3)13-18-14(4)6-2/h9-10,12,14,18H,5-8,11,13H2,1-4H3/t14-/m1/s1
InChIKeyMXRBOUIMCNYJIP-CQSZACIVSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 132649783
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
N-[[3-ethoxy-4-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81107013
N-[[3-ethoxy-4-(3-ethoxypropoxy)phenyl]methyl]propan-2-amine
CID 65176014
N-[(4-butoxy-3-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 19590756
N-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43278195
(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726644
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
N-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]propan-2-amine
CID 43278203
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 119164163

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine (CID 100555543) is (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine is CCCCOc1ccc(CN[C@H](C)CC)cc1OCC.
What is the InChIKey of (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine?
The InChIKey is MXRBOUIMCNYJIP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-8-11-20-16-10-9-15(12-17(16)19-7-3)13-18-14(4)6-2/h9-10,12,14,18H,5-8,11,13H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine?
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine has a molecular weight of 279.42 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 100555543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).