N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid

C23H25NO4 — CID 23724189

IUPACN-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
SMILESCC(CCc1ccccc1)NCc1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H23N.C2H2O4/c1-17(14-15-18-8-3-2-4-9-18)22-16-20-12-7-11-19-10-5-6-13-21(19)20;3-1(4)2(5)6/h2-13,17,22H,14-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXMWZPEUSBBTIQL-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.11
Rot. Bonds6

About N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid

N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid (PubChem CID 23724189) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
PubChem CID23724189
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC NameN-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
SMILESCC(CCc1ccccc1)NCc1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H23N.C2H2O4/c1-17(14-15-18-8-3-2-4-9-18)22-16-20-12-7-11-19-10-5-6-13-21(19)20;3-1(4)2(5)6/h2-13,17,22H,14-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXMWZPEUSBBTIQL-UHFFFAOYSA-N
XLogP4.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 16292133
CID 16292133
1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536496
(2-Methoxy-1-methyl-ethyl)-naphthalen-1-ylmethyl-amine oxalate
CID 16192668
(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 138606928
1-Naphthaleneethylamine, N-(2-diethylaminoethyl)-beta-(2-propenyl)-, bioxalate
CID 25171
1-Naphthaleneethylamine, beta-(2-propenyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 25173
1-Naphthaleneethylamine, N-(2-piperidinoethyl)-beta-(2-propenyl)-, bioxalate
CID 25175
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-diethylaminoethyl)-, bioxalate
CID 6433541
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 6433543
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-piperidinoethyl)-, bioxalate
CID 6433545
N-DESMETHYL-CARBOXYBUTYL TERBINAFINE;N-DESMETHYLCARBOXY TERBINAFINE;2,2-DIMETHYL-7-[(1-NAPHTHALENYLMETHYL)AMINO]-(5E)-5-HEPTEN-3-YNOIC ACID;(5E)-2,2-Dimethyl-7-[(1-naphthalenylmethyl)amino]-5-hepten-3-ynoic Acid
CID 188544
Benzyl[(R)-1-(1-naphthyl)ethyl]amine
CID 9881660

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid?
The IUPAC name of N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid (CID 23724189) is N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid.
What is the SMILES notation for N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid?
The canonical SMILES for N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid is CC(CCc1ccccc1)NCc1cccc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid?
The InChIKey is XMWZPEUSBBTIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N.C2H2O4/c1-17(14-15-18-8-3-2-4-9-18)22-16-20-12-7-11-19-10-5-6-13-21(19)20;3-1(4)2(5)6/h2-13,17,22H,14-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid?
N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid has a molecular weight of 379.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid is sourced from PubChem (CID 23724189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).