1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine

C19H23ClN2O2 — CID 2215308

IUPAC1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESC=CCOc1c(Cl)cc(CNc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H23ClN2O2/c1-5-10-24-19-17(20)11-14(12-18(19)23-4)13-21-15-6-8-16(9-7-15)22(2)3/h5-9,11-12,21H,1,10,13H2,2-4H3
InChIKeyVYCYWJUKSYFPKJ-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.59
Rot. Bonds8

About 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 2215308) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID2215308
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESC=CCOc1c(Cl)cc(CNc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H23ClN2O2/c1-5-10-24-19-17(20)11-14(12-18(19)23-4)13-21-15-6-8-16(9-7-15)22(2)3/h5-9,11-12,21H,1,10,13H2,2-4H3
InChIKeyVYCYWJUKSYFPKJ-UHFFFAOYSA-N
XLogP4.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 851542
2-[4-(Anilinomethyl)-2-chlorophenoxy]-5-chlorophenol
CID 71733547
N-(3-chloro-5-ethoxy-4-propoxybenzyl)-1-butanamine hydrochloride
CID 2962384
N-{3-chloro-4-[(2-chlorobenzyl)oxy]-5-methoxybenzyl}cyclopentanamine hydrochloride
CID 2962400
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2,4,4-trimethyl-2-pentanamine hydrochloride
CID 2978512
N-(4-Chlorophenyl)-3,4-dimethoxybenzylamine
CID 4367631
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine
CID 4715615
4-{[4-(Benzyloxy)-3-chloro-5-ethoxybenzyl]amino}phenol
CID 1017171
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 1798295
2-{5-chloro-2-ethoxy-4-[(isobutylamino)methyl]phenoxy}-N-phenylacetamide
CID 2215153
N-[4-(benzyloxy)-3-chloro-5-ethoxybenzyl]cyclopentanamine hydrochloride
CID 2950681
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2-methyl-1-propanamine hydrochloride
CID 2959475

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 2215308) is 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine is C=CCOc1c(Cl)cc(CNc2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is VYCYWJUKSYFPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-5-10-24-19-17(20)11-14(12-18(19)23-4)13-21-15-6-8-16(9-7-15)22(2)3/h5-9,11-12,21H,1,10,13H2,2-4H3.
What are the key properties of 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 346.86 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 2215308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).