N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine

C22H29Cl2NO2 — CID 66529148

IUPACN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H29Cl2NO2/c1-3-4-5-6-7-12-25-15-18-13-21(26-2)22(14-20(18)24)27-16-17-8-10-19(23)11-9-17/h8-11,13-14,25H,3-7,12,15-16H2,1-2H3
InChIKeyYLVSFVWIZXAPGI-UHFFFAOYSA-N
MW410.39 g/mol
LogP6.64
Rot. Bonds12

About N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine (PubChem CID 66529148) has the molecular formula C22H29Cl2NO2 and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
PubChem CID66529148
Molecular FormulaC22H29Cl2NO2
Molecular Weight410.39 g/mol
Exact Mass409.16
IUPAC NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H29Cl2NO2/c1-3-4-5-6-7-12-25-15-18-13-21(26-2)22(14-20(18)24)27-16-17-8-10-19(23)11-9-17/h8-11,13-14,25H,3-7,12,15-16H2,1-2H3
InChIKeyYLVSFVWIZXAPGI-UHFFFAOYSA-N
XLogP6.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 56.64
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-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66529963
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529157
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine
CID 66529232
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine (CID 66529148) is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The InChIKey is YLVSFVWIZXAPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO2/c1-3-4-5-6-7-12-25-15-18-13-21(26-2)22(14-20(18)24)27-16-17-8-10-19(23)11-9-17/h8-11,13-14,25H,3-7,12,15-16H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine has a molecular weight of 410.39 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine is sourced from PubChem (CID 66529148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).