N-benzyl-2-phenylethanamine;isothiocyanic acid

C16H18N2S — CID 87452788

IUPACN-benzyl-2-phenylethanamine;isothiocyanic acid
SMILESN=C=S.c1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C15H17N.CHNS/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;2-1-3/h1-10,16H,11-13H2;2H
InChIKeyMTFFAYYIWDNMSA-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.69
Rot. Bonds5

About N-benzyl-2-phenylethanamine;isothiocyanic acid

N-benzyl-2-phenylethanamine;isothiocyanic acid (PubChem CID 87452788) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-benzyl-2-phenylethanamine;isothiocyanic acid.

Molecular Properties

Compound NameN-benzyl-2-phenylethanamine;isothiocyanic acid
PubChem CID87452788
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC NameN-benzyl-2-phenylethanamine;isothiocyanic acid
SMILESN=C=S.c1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C15H17N.CHNS/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;2-1-3/h1-10,16H,11-13H2;2H
InChIKeyMTFFAYYIWDNMSA-UHFFFAOYSA-N
XLogP3.69
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N-[(4-ethynylphenyl)methyl]-2-phenylethanamine
CID 87605259
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-phenylethanamine;isothiocyanic acid?
The IUPAC name of N-benzyl-2-phenylethanamine;isothiocyanic acid (CID 87452788) is N-benzyl-2-phenylethanamine;isothiocyanic acid.
What is the SMILES notation for N-benzyl-2-phenylethanamine;isothiocyanic acid?
The canonical SMILES for N-benzyl-2-phenylethanamine;isothiocyanic acid is N=C=S.c1ccc(CCNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-phenylethanamine;isothiocyanic acid?
The InChIKey is MTFFAYYIWDNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.CHNS/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;2-1-3/h1-10,16H,11-13H2;2H.
What are the key properties of N-benzyl-2-phenylethanamine;isothiocyanic acid?
N-benzyl-2-phenylethanamine;isothiocyanic acid has a molecular weight of 270.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-phenylethanamine;isothiocyanic acid is sourced from PubChem (CID 87452788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).