(10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride

C18H17Cl2N — CID 90242075

IUPAC(10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride
SMILESC=CCc1cccc2c(CN)c3ccccc3c(Cl)c12.Cl
InChIInChI=1S/C18H16ClN.ClH/c1-2-6-12-7-5-10-14-16(11-20)13-8-3-4-9-15(13)18(19)17(12)14;/h2-5,7-10H,1,6,11,20H2;1H
InChIKeyKMBKMDRPNCRZPL-UHFFFAOYSA-N
MW318.25 g/mol
LogP5.26
Rot. Bonds3

About (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride

(10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride (PubChem CID 90242075) has the molecular formula C18H17Cl2N and a molecular weight of 318.25 g/mol. Its IUPAC name is (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride
PubChem CID90242075
Molecular FormulaC18H17Cl2N
Molecular Weight318.25 g/mol
Exact Mass317.07
IUPAC Name(10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride
SMILESC=CCc1cccc2c(CN)c3ccccc3c(Cl)c12.Cl
InChIInChI=1S/C18H16ClN.ClH/c1-2-6-12-7-5-10-14-16(11-20)13-8-3-4-9-15(13)18(19)17(12)14;/h2-5,7-10H,1,6,11,20H2;1H
InChIKeyKMBKMDRPNCRZPL-UHFFFAOYSA-N
XLogP5.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174903021
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1-[[2,3-bis(prop-2-enyl)phenyl]methyl]-2,3-bis(prop-2-enyl)benzene
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CID 173186666
2-prop-2-enylaniline
CID 3036592
1,3-dichloro-2,4-bis(prop-2-enyl)benzene
CID 173196213
5-prop-2-enylnaphthalen-1-ol
CID 139534699
naphthalen-1-ol;2-prop-2-enylphenol
CID 174719033
2-prop-2-enoxy-1,5-bis(prop-2-enyl)naphthalene
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2-ethyl-6-prop-2-enylaniline
CID 11975891

Frequently Asked Questions

What is the IUPAC name of (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride?
The IUPAC name of (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride (CID 90242075) is (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride.
What is the SMILES notation for (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride?
The canonical SMILES for (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride is C=CCc1cccc2c(CN)c3ccccc3c(Cl)c12.Cl.
What is the InChIKey of (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride?
The InChIKey is KMBKMDRPNCRZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN.ClH/c1-2-6-12-7-5-10-14-16(11-20)13-8-3-4-9-15(13)18(19)17(12)14;/h2-5,7-10H,1,6,11,20H2;1H.
What are the key properties of (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride?
(10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride has a molecular weight of 318.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10-chloro-4-prop-2-enylanthracen-9-yl)methanamine;hydrochloride is sourced from PubChem (CID 90242075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).