N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine

C20H27NO2 — CID 4717056

IUPACN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine
SMILESCCOc1cccc(CNC(C)CC)c1OCc1ccccc1
InChIInChI=1S/C20H27NO2/c1-4-16(3)21-14-18-12-9-13-19(22-5-2)20(18)23-15-17-10-7-6-8-11-17/h6-13,16,21H,4-5,14-15H2,1-3H3
InChIKeyQAXQJYJQEFHHPL-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.55
Rot. Bonds9

About N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine (PubChem CID 4717056) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine
PubChem CID4717056
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine
SMILESCCOc1cccc(CNC(C)CC)c1OCc1ccccc1
InChIInChI=1S/C20H27NO2/c1-4-16(3)21-14-18-12-9-13-19(22-5-2)20(18)23-15-17-10-7-6-8-11-17/h6-13,16,21H,4-5,14-15H2,1-3H3
InChIKeyQAXQJYJQEFHHPL-UHFFFAOYSA-N
XLogP4.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156408
(2S)-N-[(2-ethoxyphenyl)methyl]butan-2-amine
CID 905439
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17290759
1-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4724419
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291397
(2S)-N-[[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51988522
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212716
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17332966
2-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 4724426
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
3-ethoxy-N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 4716380
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4716006

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine (CID 4717056) is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine is CCOc1cccc(CNC(C)CC)c1OCc1ccccc1.
What is the InChIKey of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine?
The InChIKey is QAXQJYJQEFHHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-16(3)21-14-18-12-9-13-19(22-5-2)20(18)23-15-17-10-7-6-8-11-17/h6-13,16,21H,4-5,14-15H2,1-3H3.
What are the key properties of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine?
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine has a molecular weight of 313.44 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 4717056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).