N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine

C22H48N2O2 — CID 89076193

IUPACN,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine
SMILESCCCCOCC(NCCCCNC(COCCCC)C(C)C)C(C)C
InChIInChI=1S/C22H48N2O2/c1-7-9-15-25-17-21(19(3)4)23-13-11-12-14-24-22(20(5)6)18-26-16-10-8-2/h19-24H,7-18H2,1-6H3
InChIKeyZBNACFOFJJCOIB-UHFFFAOYSA-N
MW372.64 g/mol
LogP4.63
Rot. Bonds19

About N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine

N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine (PubChem CID 89076193) has the molecular formula C22H48N2O2 and a molecular weight of 372.64 g/mol. Its IUPAC name is N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine
PubChem CID89076193
Molecular FormulaC22H48N2O2
Molecular Weight372.64 g/mol
Exact Mass372.37
IUPAC NameN,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine
SMILESCCCCOCC(NCCCCNC(COCCCC)C(C)C)C(C)C
InChIInChI=1S/C22H48N2O2/c1-7-9-15-25-17-21(19(3)4)23-13-11-12-14-24-22(20(5)6)18-26-16-10-8-2/h19-24H,7-18H2,1-6H3
InChIKeyZBNACFOFJJCOIB-UHFFFAOYSA-N
XLogP4.63
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methoxy-3-methylbutan-2-yl)nonan-1-amine
CID 65049550
N-(3-butoxypropyl)-2-methylpentan-3-amine
CID 115704440
N-(1-methoxy-3-methylbutan-2-yl)-5-methylhexan-1-amine
CID 81339100
1-butoxy-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 107262665
N-[(3R)-2-methylpentan-3-yl]hexan-1-amine
CID 162530079
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1-chloro-4-methylpentan-3-amine
CID 106353840
4-pentoxy-N-propan-2-ylbutan-1-amine
CID 62449715
(2S)-1-butoxy-3-methoxy-2-methylpropane
CID 90383590
2-N-dodecyl-3-methylbutane-1,2-diamine
CID 106345395
N-(1-methoxypropan-2-yl)nonan-1-amine
CID 43129186
(2S)-3-methyl-2-(octylamino)butan-1-ol
CID 79248963
N-(3-butoxypropyl)heptan-4-amine
CID 115676243

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine (CID 89076193) is N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine is CCCCOCC(NCCCCNC(COCCCC)C(C)C)C(C)C.
What is the InChIKey of N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine?
The InChIKey is ZBNACFOFJJCOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O2/c1-7-9-15-25-17-21(19(3)4)23-13-11-12-14-24-22(20(5)6)18-26-16-10-8-2/h19-24H,7-18H2,1-6H3.
What are the key properties of N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine?
N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine has a molecular weight of 372.64 g/mol, XLogP of 4.63, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-butoxy-3-methylbutan-2-yl)butane-1,4-diamine is sourced from PubChem (CID 89076193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).