N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine

C17H21ClN2O — CID 117097524

IUPACN'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine
SMILESNCCCCNc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C17H21ClN2O/c18-17-6-2-1-5-14(17)13-21-16-9-7-15(8-10-16)20-12-4-3-11-19/h1-2,5-10,20H,3-4,11-13,19H2
InChIKeyKAYVAPVENZPULX-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.07
Rot. Bonds8

About N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine

N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine (PubChem CID 117097524) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine
PubChem CID117097524
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine
SMILESNCCCCNc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C17H21ClN2O/c18-17-6-2-1-5-14(17)13-21-16-9-7-15(8-10-16)20-12-4-3-11-19/h1-2,5-10,20H,3-4,11-13,19H2
InChIKeyKAYVAPVENZPULX-UHFFFAOYSA-N
XLogP4.07
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
CID 117097753
N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
CID 54799488
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121696
N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
CID 54801149
4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile
CID 117097540
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
CID 117097512
N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808219
N'-phenylheptane-1,7-diamine
CID 61149618
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine
CID 117097538
2-chloro-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126186662

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine?
The IUPAC name of N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine (CID 117097524) is N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine is NCCCCNc1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine?
The InChIKey is KAYVAPVENZPULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c18-17-6-2-1-5-14(17)13-21-16-9-7-15(8-10-16)20-12-4-3-11-19/h1-2,5-10,20H,3-4,11-13,19H2.
What are the key properties of N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine?
N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine has a molecular weight of 304.82 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine is sourced from PubChem (CID 117097524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).