1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol

C17H33ClN2O2 — CID 90771883

IUPAC1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol
SMILESC=CC(CCCl)C(O)N(C(=C)CCC(C)C)C(C)CC(N)O
InChIInChI=1S/C17H33ClN2O2/c1-6-15(9-10-18)17(22)20(14(5)11-16(19)21)13(4)8-7-12(2)3/h6,12,14-17,21-22H,1,4,7-11,19H2,2-3,5H3
InChIKeyBKIRIFGFGHMQTB-UHFFFAOYSA-N
MW332.92 g/mol
LogP3.04
Rot. Bonds12

About 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol

1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol (PubChem CID 90771883) has the molecular formula C17H33ClN2O2 and a molecular weight of 332.92 g/mol. Its IUPAC name is 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol
PubChem CID90771883
Molecular FormulaC17H33ClN2O2
Molecular Weight332.92 g/mol
Exact Mass332.22
IUPAC Name1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol
SMILESC=CC(CCCl)C(O)N(C(=C)CCC(C)C)C(C)CC(N)O
InChIInChI=1S/C17H33ClN2O2/c1-6-15(9-10-18)17(22)20(14(5)11-16(19)21)13(4)8-7-12(2)3/h6,12,14-17,21-22H,1,4,7-11,19H2,2-3,5H3
InChIKeyBKIRIFGFGHMQTB-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.92
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol?
The IUPAC name of 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol (CID 90771883) is 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol.
What is the SMILES notation for 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol?
The canonical SMILES for 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol is C=CC(CCCl)C(O)N(C(=C)CCC(C)C)C(C)CC(N)O.
What is the InChIKey of 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol?
The InChIKey is BKIRIFGFGHMQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClN2O2/c1-6-15(9-10-18)17(22)20(14(5)11-16(19)21)13(4)8-7-12(2)3/h6,12,14-17,21-22H,1,4,7-11,19H2,2-3,5H3.
What are the key properties of 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol?
1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol has a molecular weight of 332.92 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol is sourced from PubChem (CID 90771883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).