N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine

C17H38NO3P — CID 10759254

IUPACN-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine
SMILESCCCCNC(CC)(CCCC)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H38NO3P/c1-8-11-13-17(10-3,18-14-12-9-2)22(19,20-15(4)5)21-16(6)7/h15-16,18H,8-14H2,1-7H3
InChIKeyMTHYNDYFGZNPCL-UHFFFAOYSA-N
MW335.47 g/mol
LogP5.72
Rot. Bonds13

About N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine

N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine (PubChem CID 10759254) has the molecular formula C17H38NO3P and a molecular weight of 335.47 g/mol. Its IUPAC name is N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine.

Molecular Properties

Compound NameN-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine
PubChem CID10759254
Molecular FormulaC17H38NO3P
Molecular Weight335.47 g/mol
Exact Mass335.26
IUPAC NameN-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine
SMILESCCCCNC(CC)(CCCC)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H38NO3P/c1-8-11-13-17(10-3,18-14-12-9-2)22(19,20-15(4)5)21-16(6)7/h15-16,18H,8-14H2,1-7H3
InChIKeyMTHYNDYFGZNPCL-UHFFFAOYSA-N
XLogP5.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-di(propan-2-yloxy)phosphorylhexan-2-yl]decan-1-amine
CID 11795593
N-(2-diethoxyphosphorylpropan-2-yl)butan-1-amine
CID 15266355
[3-(butylamino)-3-methylbutyl] dihydrogen phosphate
CID 58758792
1-di(propan-2-yloxy)phosphorylhex-1-yne
CID 101481080
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035
2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
1,5-bis[di(propan-2-yloxy)phosphoryl]-1,1-difluoropentane
CID 10599039
1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
CID 88815349
5-butylnonan-5-yl methyl carbonate
CID 141441033
(2-methyl-3-propan-2-ylheptan-3-yl)phosphonic acid
CID 174818285
disodium;2-methylhexan-2-yl phosphate
CID 172708640

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine?
The IUPAC name of N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine (CID 10759254) is N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine.
What is the SMILES notation for N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine?
The canonical SMILES for N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine is CCCCNC(CC)(CCCC)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine?
The InChIKey is MTHYNDYFGZNPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38NO3P/c1-8-11-13-17(10-3,18-14-12-9-2)22(19,20-15(4)5)21-16(6)7/h15-16,18H,8-14H2,1-7H3.
What are the key properties of N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine?
N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine has a molecular weight of 335.47 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine is sourced from PubChem (CID 10759254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).