2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol

C14H22Cl2N2O — CID 123794472

IUPAC2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol
SMILESNC(CO)Cc1ccccc1CN(CCCl)CCCl
InChIInChI=1S/C14H22Cl2N2O/c15-5-7-18(8-6-16)10-13-4-2-1-3-12(13)9-14(17)11-19/h1-4,14,19H,5-11,17H2
InChIKeyWEZIBGXFOWFCLQ-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.83
Rot. Bonds9

About 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol

2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol (PubChem CID 123794472) has the molecular formula C14H22Cl2N2O and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol
PubChem CID123794472
Molecular FormulaC14H22Cl2N2O
Molecular Weight305.25 g/mol
Exact Mass304.11
IUPAC Name2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol
SMILESNC(CO)Cc1ccccc1CN(CCCl)CCCl
InChIInChI=1S/C14H22Cl2N2O/c15-5-7-18(8-6-16)10-13-4-2-1-3-12(13)9-14(17)11-19/h1-4,14,19H,5-11,17H2
InChIKeyWEZIBGXFOWFCLQ-UHFFFAOYSA-N
XLogP1.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol?
The IUPAC name of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol (CID 123794472) is 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol.
What is the SMILES notation for 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol?
The canonical SMILES for 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol is NC(CO)Cc1ccccc1CN(CCCl)CCCl.
What is the InChIKey of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol?
The InChIKey is WEZIBGXFOWFCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N2O/c15-5-7-18(8-6-16)10-13-4-2-1-3-12(13)9-14(17)11-19/h1-4,14,19H,5-11,17H2.
What are the key properties of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol?
2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol has a molecular weight of 305.25 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol is sourced from PubChem (CID 123794472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).