(2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride

C15H23Cl2NO — CID 87224167

IUPAC(2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride
SMILESCCCCOc1ccc(CC/C(=C/Cl)CN)cc1.Cl
InChIInChI=1S/C15H22ClNO.ClH/c1-2-3-10-18-15-8-6-13(7-9-15)4-5-14(11-16)12-17;/h6-9,11H,2-5,10,12,17H2,1H3;1H/b14-11-;
InChIKeyJWDGBNJOTROBAG-IRIIKGHASA-N
MW304.26 g/mol
LogP4.30
Rot. Bonds8

About (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride

(2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride (PubChem CID 87224167) has the molecular formula C15H23Cl2NO and a molecular weight of 304.26 g/mol. Its IUPAC name is (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride
PubChem CID87224167
Molecular FormulaC15H23Cl2NO
Molecular Weight304.26 g/mol
Exact Mass303.12
IUPAC Name(2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride
SMILESCCCCOc1ccc(CC/C(=C/Cl)CN)cc1.Cl
InChIInChI=1S/C15H22ClNO.ClH/c1-2-3-10-18-15-8-6-13(7-9-15)4-5-14(11-16)12-17;/h6-9,11H,2-5,10,12,17H2,1H3;1H/b14-11-;
InChIKeyJWDGBNJOTROBAG-IRIIKGHASA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
2-(4-propoxyphenyl)ethanamine;hydrochloride
CID 3043938
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
3-amino-N-[2-(4-butoxyphenyl)ethyl]propanamide;hydrochloride
CID 119284641
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-nonoxy-4-propylbenzene
CID 118632119
1-hexoxy-4-pentylbenzene
CID 54277450
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
1-[(Z)-pent-3-enyl]-4-pentoxybenzene
CID 83932611

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride?
The IUPAC name of (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride (CID 87224167) is (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride.
What is the SMILES notation for (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride?
The canonical SMILES for (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride is CCCCOc1ccc(CC/C(=C/Cl)CN)cc1.Cl.
What is the InChIKey of (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride?
The InChIKey is JWDGBNJOTROBAG-IRIIKGHASA-N. The full InChI is InChI=1S/C15H22ClNO.ClH/c1-2-3-10-18-15-8-6-13(7-9-15)4-5-14(11-16)12-17;/h6-9,11H,2-5,10,12,17H2,1H3;1H/b14-11-;.
What are the key properties of (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride?
(2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride has a molecular weight of 304.26 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(4-butoxyphenyl)-2-(chloromethylidene)butan-1-amine;hydrochloride is sourced from PubChem (CID 87224167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).