(2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine

C16H36N2 — CID 134968490

IUPAC(2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine
SMILESCCC(CC)N(C[C@@H](N)C(C)(C)C)C(CC)CC
InChIInChI=1S/C16H36N2/c1-8-13(9-2)18(14(10-3)11-4)12-15(17)16(5,6)7/h13-15H,8-12,17H2,1-7H3/t15-/m1/s1
InChIKeyPLQVUYZVSCRIPA-OAHLLOKOSA-N
MW256.48 g/mol
LogP4.04
Rot. Bonds8

About (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine

(2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine (PubChem CID 134968490) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine
PubChem CID134968490
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC Name(2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine
SMILESCCC(CC)N(C[C@@H](N)C(C)(C)C)C(CC)CC
InChIInChI=1S/C16H36N2/c1-8-13(9-2)18(14(10-3)11-4)12-15(17)16(5,6)7/h13-15H,8-12,17H2,1-7H3/t15-/m1/s1
InChIKeyPLQVUYZVSCRIPA-OAHLLOKOSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine?
The IUPAC name of (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine (CID 134968490) is (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine.
What is the SMILES notation for (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine?
The canonical SMILES for (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine is CCC(CC)N(C[C@@H](N)C(C)(C)C)C(CC)CC.
What is the InChIKey of (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine?
The InChIKey is PLQVUYZVSCRIPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H36N2/c1-8-13(9-2)18(14(10-3)11-4)12-15(17)16(5,6)7/h13-15H,8-12,17H2,1-7H3/t15-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine?
(2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine has a molecular weight of 256.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-1-N,1-N-di(pentan-3-yl)butane-1,2-diamine is sourced from PubChem (CID 134968490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).